4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine

C29H28N6O3 — CID 67114161

IUPAC4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine
SMILESc1cc(N2CCOCC2)ccc1-c1nc2ccc(-c3nnc(-c4ccc(N5CCOCC5)cc4)o3)cc2[nH]1
InChIInChI=1S/C29H28N6O3/c1-6-23(34-11-15-36-16-12-34)7-2-20(1)27-30-25-10-5-22(19-26(25)31-27)29-33-32-28(38-29)21-3-8-24(9-4-21)35-13-17-37-18-14-35/h1-10,19H,11-18H2,(H,30,31)
InChIKeyVNPYXLNADPKLOJ-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.62
Rot. Bonds5

About 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine

4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine (PubChem CID 67114161) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine
PubChem CID67114161
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine
SMILESc1cc(N2CCOCC2)ccc1-c1nc2ccc(-c3nnc(-c4ccc(N5CCOCC5)cc4)o3)cc2[nH]1
InChIInChI=1S/C29H28N6O3/c1-6-23(34-11-15-36-16-12-34)7-2-20(1)27-30-25-10-5-22(19-26(25)31-27)29-33-32-28(38-29)21-3-8-24(9-4-21)35-13-17-37-18-14-35/h1-10,19H,11-18H2,(H,30,31)
InChIKeyVNPYXLNADPKLOJ-UHFFFAOYSA-N
XLogP4.62
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine (CID 67114161) is 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine is c1cc(N2CCOCC2)ccc1-c1nc2ccc(-c3nnc(-c4ccc(N5CCOCC5)cc4)o3)cc2[nH]1.
What is the InChIKey of 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine?
The InChIKey is VNPYXLNADPKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-6-23(34-11-15-36-16-12-34)7-2-20(1)27-30-25-10-5-22(19-26(25)31-27)29-33-32-28(38-29)21-3-8-24(9-4-21)35-13-17-37-18-14-35/h1-10,19H,11-18H2,(H,30,31).
What are the key properties of 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine?
4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine has a molecular weight of 508.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine is sourced from PubChem (CID 67114161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).